2-(4-methoxycarbonyltriazol-1-yl)octanoic acid

C12H19N3O4 — CID 12033804

IUPAC2-(4-methoxycarbonyltriazol-1-yl)octanoic acid
SMILESCCCCCCC(C(=O)O)n1cc(C(=O)OC)nn1
InChIInChI=1S/C12H19N3O4/c1-3-4-5-6-7-10(11(16)17)15-8-9(13-14-15)12(18)19-2/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyZRNQBAUQXWPUTE-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.66
Rot. Bonds8

About 2-(4-methoxycarbonyltriazol-1-yl)octanoic acid

2-(4-methoxycarbonyltriazol-1-yl)octanoic acid (PubChem CID 12033804) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(4-methoxycarbonyltriazol-1-yl)octanoic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonyltriazol-1-yl)octanoic acid
PubChem CID12033804
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-(4-methoxycarbonyltriazol-1-yl)octanoic acid
SMILESCCCCCCC(C(=O)O)n1cc(C(=O)OC)nn1
InChIInChI=1S/C12H19N3O4/c1-3-4-5-6-7-10(11(16)17)15-8-9(13-14-15)12(18)19-2/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyZRNQBAUQXWPUTE-UHFFFAOYSA-N
XLogP1.66
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate
CID 122187944
Methyl 1-octyl-1H-1,2,3-triazole-4-carboxylate
CID 12179815
Methyl 1-decyltriazole-4-carboxylate
CID 102261652
Methyl 1-tridecyltriazole-4-carboxylate
CID 129909390
Methyl 1-nonyltriazole-4-carboxylate
CID 113776392
4-(Methoxycarbonyl)-alpha-methyl-1H-1,2,3-triazole-1-acetic acid
CID 12033802
Methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate
CID 101345848
4-(4-Methoxycarbonyltriazol-1-yl)butanoic acid
CID 386527
methyl 1-[(1S,2S)-2-hydroxycyclohexyl]triazole-4-carboxylate
CID 93622129
2-(4-Methoxycarbonyltriazol-1-yl)butanoic acid
CID 12033803
Ethyl 1-octyltriazole-4-carboxylate
CID 44477786
12-[4-(Octadecanoyloxymethyl)triazol-1-yl]dodecanoic acid
CID 139578241

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonyltriazol-1-yl)octanoic acid?
The IUPAC name of 2-(4-methoxycarbonyltriazol-1-yl)octanoic acid (CID 12033804) is 2-(4-methoxycarbonyltriazol-1-yl)octanoic acid.
What is the SMILES notation for 2-(4-methoxycarbonyltriazol-1-yl)octanoic acid?
The canonical SMILES for 2-(4-methoxycarbonyltriazol-1-yl)octanoic acid is CCCCCCC(C(=O)O)n1cc(C(=O)OC)nn1.
What is the InChIKey of 2-(4-methoxycarbonyltriazol-1-yl)octanoic acid?
The InChIKey is ZRNQBAUQXWPUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-4-5-6-7-10(11(16)17)15-8-9(13-14-15)12(18)19-2/h8,10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-methoxycarbonyltriazol-1-yl)octanoic acid?
2-(4-methoxycarbonyltriazol-1-yl)octanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonyltriazol-1-yl)octanoic acid is sourced from PubChem (CID 12033804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).